[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid

C12H16N5O4P — CID 50900871

IUPAC[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid
SMILESNc1ncnc2c1ncn2[C@@H]1C[C@H](OCP(=O)(O)O)[C@H]2C[C@H]21
InChIInChI=1S/C12H16N5O4P/c13-11-10-12(15-3-14-11)17(4-16-10)8-2-9(7-1-6(7)8)21-5-22(18,19)20/h3-4,6-9H,1-2,5H2,(H2,13,14,15)(H2,18,19,20)/t6-,7+,8-,9+/m1/s1
InChIKeyURWWZMYUWJSOQU-XAVMHZPKSA-N
MW325.27 g/mol
LogP0.51
Rot. Bonds4

About [(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid

[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid (PubChem CID 50900871) has the molecular formula C12H16N5O4P and a molecular weight of 325.27 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid
PubChem CID50900871
Molecular FormulaC12H16N5O4P
Molecular Weight325.27 g/mol
Exact Mass325.09
IUPAC Name[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid
SMILESNc1ncnc2c1ncn2[C@@H]1C[C@H](OCP(=O)(O)O)[C@H]2C[C@H]21
InChIInChI=1S/C12H16N5O4P/c13-11-10-12(15-3-14-11)17(4-16-10)8-2-9(7-1-6(7)8)21-5-22(18,19)20/h3-4,6-9H,1-2,5H2,(H2,13,14,15)(H2,18,19,20)/t6-,7+,8-,9+/m1/s1
InChIKeyURWWZMYUWJSOQU-XAVMHZPKSA-N
XLogP0.51
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid with MolForge

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Related Compounds

CID 158496249
CID 158496249
[4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 10105922
[(1R,2R,4S,5S)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]methanol
CID 101208456
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid
CID 102480260
[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]phosphonic acid
CID 22211347
4-(aminomethyl)-2-(6-aminopurin-9-yl)cyclopentan-1-ol
CID 144745895
[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-methyl-6-bicyclo[3.1.0]hexanyl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 166711759
CID 131880854
CID 131880854
[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
CID 137241002
diazanium;9-[(1R,4S)-4-(phosphonatomethoxy)cyclopent-2-en-1-yl]purin-6-amine
CID 171628949
[(1S,2S,3S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methanol
CID 10562568

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid?
The IUPAC name of [(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid (CID 50900871) is [(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid.
What is the SMILES notation for [(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid?
The canonical SMILES for [(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid is Nc1ncnc2c1ncn2[C@@H]1C[C@H](OCP(=O)(O)O)[C@H]2C[C@H]21.
What is the InChIKey of [(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid?
The InChIKey is URWWZMYUWJSOQU-XAVMHZPKSA-N. The full InChI is InChI=1S/C12H16N5O4P/c13-11-10-12(15-3-14-11)17(4-16-10)8-2-9(7-1-6(7)8)21-5-22(18,19)20/h3-4,6-9H,1-2,5H2,(H2,13,14,15)(H2,18,19,20)/t6-,7+,8-,9+/m1/s1.
What are the key properties of [(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid?
[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid has a molecular weight of 325.27 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid is sourced from PubChem (CID 50900871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).